2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate

C10H11IO5S — CID 20582484

IUPAC2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate
SMILESCc1cc(SOOO)ccc1C(=O)OCCI
InChIInChI=1S/C10H11IO5S/c1-7-6-8(17-16-15-13)2-3-9(7)10(12)14-5-4-11/h2-3,6,13H,4-5H2,1H3
InChIKeyUEQHZFUXSJACNH-UHFFFAOYSA-N
MW370.16 g/mol
LogP3.02
Rot. Bonds6

About 2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate

2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate (PubChem CID 20582484) has the molecular formula C10H11IO5S and a molecular weight of 370.16 g/mol. Its IUPAC name is 2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate.

Molecular Properties

Compound Name2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate
PubChem CID20582484
Molecular FormulaC10H11IO5S
Molecular Weight370.16 g/mol
Exact Mass369.94
IUPAC Name2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate
SMILESCc1cc(SOOO)ccc1C(=O)OCCI
InChIInChI=1S/C10H11IO5S/c1-7-6-8(17-16-15-13)2-3-9(7)10(12)14-5-4-11/h2-3,6,13H,4-5H2,1H3
InChIKeyUEQHZFUXSJACNH-UHFFFAOYSA-N
XLogP3.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate
CID 20582483
N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide
CID 20688410
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396
[2-methyl-4-(trioxidanylsulfanyl)phenyl] 2-bromoethanesulfonate
CID 20688442
3-oxopropyl 2,4-dimethylbenzoate
CID 175056992
butyl 4-amino-2-methylbenzoate
CID 45089758
2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid
CID 135612202
2-iodoethyl 2-(methylamino)benzoate
CID 25050917
decyl 4-bromo-2-methylbenzoate
CID 150872664
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 2-(2-methyl-4-methylsulfanylphenyl)-2-oxoacetate
CID 117349385
azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate
CID 173453918

Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate?
The IUPAC name of 2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate (CID 20582484) is 2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate.
What is the SMILES notation for 2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate?
The canonical SMILES for 2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate is Cc1cc(SOOO)ccc1C(=O)OCCI.
What is the InChIKey of 2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate?
The InChIKey is UEQHZFUXSJACNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO5S/c1-7-6-8(17-16-15-13)2-3-9(7)10(12)14-5-4-11/h2-3,6,13H,4-5H2,1H3.
What are the key properties of 2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate?
2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate has a molecular weight of 370.16 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl 2-methyl-4-(trioxidanylsulfanyl)benzoate is sourced from PubChem (CID 20582484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).